7,9,13-Trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,14,18-triol
| Internal ID | a63e326e-d61b-49e9-9c4a-a970bf68a16d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,14,18-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H64O16/c1-17(16-51-34-32(47)30(45)28(43)24(14-40)53-34)5-10-39(50)18(2)27-23(55-39)12-22-20-6-9-38(49)13-19(52-35-33(48)31(46)29(44)25(15-41)54-35)11-26(42)37(38,4)21(20)7-8-36(22,27)3/h18-35,40-50H,1,5-16H2,2-4H3 |
| InChI Key | STKUSMYNEZGPPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O16 |
| Molecular Weight | 788.90 g/mol |
| Exact Mass | 788.41943595 g/mol |
| Topological Polar Surface Area (TPSA) | 269.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 7,9,13-Trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,14,18-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c633d820-8796-11ee-ba90-b53fe460a388.jpg "2D Structure of 7,9,13-Trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,14,18-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.88% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.96% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.76% | 94.45% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 91.08% | 92.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.65% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.38% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.28% | 92.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.50% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.81% | 95.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.47% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.49% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.31% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 83.92% | 97.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.52% | 96.43% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.35% | 98.46% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.07% | 97.79% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.93% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.44% | 95.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.83% | 92.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.67% | 97.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.59% | 91.24% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.29% | 98.10% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.57% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162920072 |
| LOTUS | LTS0076915 |
| wikiData | Q105260334 |